4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C30H34N4O3S2 — CID 43965783

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965783) has the molecular formula C30H34N4O3S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43965783
• Molecular Formula: C30H34N4O3S2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12
• InChI: InChI=1S/C30H34N4O3S2/c1-21(2)26-12-7-13-27-28(26)32-30(38-27)34(20-22-9-8-18-31-19-22)29(35)23-14-16-25(17-15-23)39(36,37)33(3)24-10-5-4-6-11-24/h7-9,12-19,21,24H,4-6,10-11,20H2,1-3H3
• InChIKey: NQJWCRKCCDKSJT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43965783) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12.

What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is NQJWCRKCCDKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S2/c1-21(2)26-12-7-13-27-28(26)32-30(38-27)34(20-22-9-8-18-31-19-22)29(35)23-14-16-25(17-15-23)39(36,37)33(3)24-10-5-4-6-11-24/h7-9,12-19,21,24H,4-6,10-11,20H2,1-3H3.

What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 562.76 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).